GENERAL INFO

Title: 000002136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -858.760894295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5249 -0.4054 2.8389 3.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5422 -110.1106 -110.2303 1.9953 -3.8415 4.5838

JOB |

Energies

Energy Value Units
SCF Done: -858.760883442 Eh
Zero-point correction 0.246865 Eh
Thermal correction to Energy 0.262942 Eh
Thermal correction to Enthalpy 0.263887 Eh
Thermal correction to Gibbs Free Energy 0.202103 Eh
Sum of electronic and zero-point Energies -858.514018 Eh
Sum of electronic and thermal Energies -858.497941 Eh
Sum of electronic and thermal Enthalpies -858.496997 Eh
Sum of electronic and thermal Free Energies -858.558781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0886 2.9975 0.6140 3.2476

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3688 -112.6891 -107.3464 0.8076 -0.7412 3.2688

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